ChemSpider 2D Image | 1,11-Dihydroxy-12,13-dihydro-5H-indolo(2,3-a)pyrrolo(3,4-c)carbazole-5,7(6H)-dione | C20H11N3O4

1,11-Dihydroxy-12,13-dihydro-5H-indolo(2,3-a)pyrrolo(3,4-c)carbazole-5,7(6H)-dione

  • Molecular FormulaC20H11N3O4
  • Average mass357.319 Da
  • Monoisotopic mass357.074951 Da
  • ChemSpider ID8104300

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,11-Dihydroxy-12,13-dihydro-5H-indolo(2,3-a)pyrrolo(3,4-c)carbazole-5,7(6H)-dione
1,11-Dihydroxy-12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5,7(6H)-dion [German] [ACD/IUPAC Name]
1,11-Dihydroxy-12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione [ACD/IUPAC Name]
1,11-Dihydroxy-12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione [French] [ACD/IUPAC Name]
5H-Indolo(2,3-a)pyrrolo(3,4-c)carbazole-5,7(6H)-dione, 12,13-dihydro-1,11-dihydroxy-
5H-Indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione, 12,13-dihydro-1,11-dihydroxy- [ACD/Index Name]
1,11-dihydroxy-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7-dione
CHEMBL279481

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 2.041
Molar Refractivity: 101.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 45.65
ACD/KOC (pH 5.5): 536.32
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 45.39
ACD/KOC (pH 7.4): 533.28
Polar Surface Area: 118 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 127.6±3.0 dyne/cm
Molar Volume: 197.5±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  757.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  332.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-021  (Modified Grain method)
    Subcooled liquid VP: 8.08E-018 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.355
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33384 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.12E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.056E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -22.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3416
   Biowin2 (Non-Linear Model)     :   0.0169
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2524  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1948  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4885
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1307
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.08E-015 Pa (8.08E-018 mm Hg)
  Log Koa (Koawin est  ): 25.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.78E+009 
       Octanol/air (Koa) model:  9.98E+012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.7800 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.454E+004
      Log Koc:  4.390 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.559 (BCF = 36.24)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  5.12E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.162E+021  hours   (9.007E+019 days)
    Half-Life from Model Lake : 2.358E+022  hours   (9.826E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.23e-006       1.25         1000       
   Water     13.1            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.256           8.1e+003     0          
     Persistence Time: 1.77e+003 hr




                    

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